Dataset

Linalool 60/400/900 MHz in CDCl3 NMR data.2d

NMR data for linalool contains: 1H NMR acquired at 60 MHz, as well as 1D: 1H,13C 2D: COSY, HSQC and HMBC acquired 400 MHz, as well as 1D: 1H 2D: COSY acquired 900 MHz (Bruker AVANCE NMR, 5mm TCI cryogenic probe) in CDCl3 (2019-10-07)

https://doi.org/10.7910/DVN/KUEDTG, Harvard Dataverse, V2

Chemical Info

InChI	InChI=1S/C10H18O/c1-5-10(4,11)8-6-7-9(2)3/h5,7,11H,1,6,8H2,2-4H3
SMILES	C=CC(C)(O)CCC=C(C)C
InChI Key	CDOSHBSSFJOMGT-UHFFFAOYSA-N
Molecular Formula	C10H18O
Exact Mass	154.250 g/mol

Data and Resources

Linalool 60/400/900 MHz in CDCl3 NMR data.2dHTML
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Metadata Information

Field	Value
DOI	10.57992/nmrxiv.p33.s210.d1097
License URL	https://creativecommons.org/publicdomain/zero/1.0/legalcode
Source	https://nmrxiv.org/D1097
Version
Author	Bisson J, McAlpine JB, Friesen JB, Chen SN, Graham J, Pauli GF.
Maintainer
Language	english
MetadataCreated	2024-04-22T17:00:02.601165
MetadataModified	2024-09-23T09:36:53.127578
MetadataPublished	2023-12-21 14:26:13

Field	Value
Measurement Technique	2d
Measurement Variables	NMR solvent : CHLOROFORM-D acquisition nucleus : ['1H', '1H'] NMR spectrum by dimensionality : 2 NMR probe : 3448 Temperature : 298.15 K magnetic field strength : 9.389766 Tesla number of scans : 2 scans nuclear magnetic resonance pulse sequence : cosy.jxp Spectral Width : [18.790279460272032, 15.001571319128061] number of data points : 2560 points relaxation time measurement : 4 seconds

Data-Source Molecule ID	Data-Source
J86.711J	Nikkaji
10008832	NMRShiftDB
SCHEMBL20316	SureChEMBL
J2.830D	Nikkaji
MCULE-2407576698	Mcule
15237804	PubChem: Thomson Pharma
PD048658	ProbesDrugs
11024-20-7	ACToR
126-90-9	ACToR
126-91-0	ACToR
78-70-6	ACToR
22564-99-4	ACToR
50459894	BindingDB
228758	Brenda
DTXSID7025502	EPA CompTox Dashboard
D81QY6I88E	FDA SRS
HY-N0368	MedChemExpress
2852	Brenda
135998	Brenda
49180	Brenda
MTBLC17580	Metabolights
149157	Brenda
6549	PubChem
CB5347184	ChemicalBook
17580	Rhea
HMDB0036100	Human Metabolome Database
43269	Brenda
C03985	KEGG Ligand
CHEMBL25306	ChEMBL
17580	ChEBI
2469	Guide to Pharmacology
524828	eMolecules
The data in this table is sourced from UniChem at EBI.